General Information of the Compound
| Compound ID |
CP0430096
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| Compound Name |
N-[2-[3-[[12-chloro-2-(1-methyl-2-oxo-4-sulfanylidenepyrimidin-5-yl)-6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,8,11,13-hexaen-5-yl]amino]propanoylamino]ethyl]-3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanamide
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| Structure |
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| Formula |
C36H36BClF2N8O3S2
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| Molecular Weight |
777.132
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| Canonical SMILES |
Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCNC(=O)CCNc3nc4C(c5ccc(Cl)cc5C=Cc4s3)c3cn(C)c(=O)[nH]c3=S)=[N+]1[B-]2(F)F
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| InChI |
InChI=1S/C36H36BClF2N8O3S2/c1-20-16-21(2)47-28(20)18-25-7-6-24(48(25)37(47,39)40)8-11-30(49)41-14-15-42-31(50)12-13-43-35-44-33-29(53-35)10-4-22-17-23(38)5-9-26(22)32(33)27-19-46(3)36(51)45-34(27)52/h4-7,9-10,16-19,32H,8,11-15H2,1-3H3,(H,41,49)(H,42,50)(H,43,44)(H,45,51,52)
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| InChIKey |
OAWVBAUEBVZOAN-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound